Molecular Properties | |
SMILES: | O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1cncnc1 |
MW: | 322.11 |
Fraction sp3: | 0.06 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 97.12 |
cLogP: | 2.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-799db12b-2
0.686
MAR-TRE-9d18ae8c-18
0.686
MAR-TRE-66ac689e-37
0.676
MAR-TRE-4f781e27-2
0.676
MAR-TRE-9d18ae8c-7
0.667
MAR-TRE-9d18ae8c-53
0.667
MAR-TRE-9d18ae8c-11
0.658
MAR-TRE-799db12b-16
0.657
MAR-TRE-799db12b-27
0.657
MAR-TRE-9d18ae8c-52
0.653
MAR-TRE-92684b97-6
0.649
MAR-TRE-9d18ae8c-10
0.640
MAR-TRE-799db12b-33
0.639
MAR-TRE-9d18ae8c-54
0.639
MAR-TRE-799db12b-24
0.639
MAR-TRE-9d18ae8c-43
0.635
MAR-TRE-799db12b-51
0.635
MAR-TRE-9d18ae8c-30
0.630
MAR-TRE-799db12b-97
0.627
MAR-TRE-66ac689e-73
0.606
MAR-TRE-799db12b-14
0.605
MAR-TRE-9d18ae8c-34
0.605
MAR-TRE-a9136c7b-11
0.600
MAR-TRE-799db12b-4
0.595
MAR-TRE-9d18ae8c-16
0.590
MAR-TRE-799db12b-76
0.590
AAR-UNI-c25c2f1e-35
0.569
MAR-TRE-9d18ae8c-36
0.566
MAR-TRE-66ac689e-33
0.566
MAR-TRE-9d18ae8c-49
0.537
MAR-TRE-799db12b-44
0.494
MAR-TRE-92684b97-81
0.494
AAR-UNI-c25c2f1e-24
0.488
MAR-TRE-66ac689e-54
0.488
MAR-TRE-92684b97-82
0.487
MAR-TRE-9d18ae8c-6
0.487
MAR-TRE-8190bb11-34
0.475
MAR-TRE-9d18ae8c-46
0.475
MAR-TRE-8190bb11-80
0.469
MAR-TRE-8190bb11-31
0.458
MAR-TRE-8190bb11-8
0.458
RAL-MED-2de63afb-12
0.455
MAR-TRE-799db12b-18
0.453
MAR-TRE-66ac689e-1
0.446
MAR-TRE-799db12b-69
0.440
MAR-TRE-fd17a9b8-37
0.439
MAR-TRE-92684b97-55
0.438
MAR-TRE-be9ff7d2-17
0.436
AAR-UNI-c25c2f1e-65
0.436
MAR-TRE-9d18ae8c-65
0.430
MAR-TRE-66ac689e-31
0.427
MAR-TRE-92684b97-11
0.423
MAR-TRE-8190bb11-4
0.422
MAR-TRE-66ac689e-12
0.418
MAR-TRE-4f781e27-47
0.417
MAR-TRE-799db12b-40
0.412
MAR-TRE-92684b97-78
0.411
MAR-TRE-4f781e27-88
0.410
MAR-TRE-4f781e27-43
0.405
MAR-TRE-4f781e27-92
0.402
MAR-TRE-799db12b-9
0.402
MAR-TRE-8190bb11-85
0.400
MAR-TRE-8190bb11-24
0.400
AAR-UNI-c25c2f1e-2
0.400
MAR-TRE-8190bb11-86
0.398
MAR-TRE-799db12b-35
0.397
MAR-TRE-4f781e27-99
0.397
MAR-TRE-799db12b-39
0.390
MAR-TRE-9d18ae8c-2
0.390
MAR-TRE-8190bb11-13
0.390
MAR-TRE-92684b97-89
0.386
MAR-TRE-e82e6c98-25
0.385
MAR-TRE-a9136c7b-31
0.385
AAR-UNI-c25c2f1e-82
0.383
MAR-TRE-4f781e27-49
0.382
MAR-TRE-9d18ae8c-89
0.380
MAR-TRE-66ac689e-26
0.378
MAR-TRE-9d18ae8c-81
0.376
MAR-TRE-8190bb11-50
0.375
MAR-TRE-4f781e27-100
0.373
MAR-TRE-799db12b-60
0.372
MAR-TRE-be9ff7d2-90
0.372
MAR-TRE-4f781e27-55
0.369
MAR-TRE-92684b97-47
0.369
MAR-TRE-799db12b-43
0.368
MAR-TRE-799db12b-93
0.368
MAR-TRE-4f781e27-28
0.366
MAR-TRE-be9ff7d2-67
0.365
MAR-TRE-66ac689e-21
0.365
MAR-TRE-92684b97-53
0.365
MAR-TRE-92684b97-91
0.365
MAR-TRE-9d18ae8c-74
0.361
MAR-TRE-be9ff7d2-68
0.361
MAR-TRE-799db12b-52
0.360
MAR-TRE-a9136c7b-14
0.357
MAR-TRE-e82e6c98-54
0.354
MAR-TRE-92684b97-22
0.354
MAR-TRE-66ac689e-20
0.353
MAR-TRE-e82e6c98-91
0.353
MAR-TRE-66ac689e-8
0.353